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ENAMINE-ZINC03292685

 MMsINC code: MMs01354094
Type: Neutral
Formula: C18H18N4OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nncn1-c1ccccc1
InChI:   InChI=1/C18H18N4OS/c1-13-7-6-10-16(14(13)2)20-17(23)11-24-18-21-19-12-22(18)15-8-4-3-5-9-15/h3-10,12H,11H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=107.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.435 g/mol  logS: -5.95521  SlogP: 3.61494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251876  Sterimol/B1: 2.89492  Sterimol/B2: 3.49476  Sterimol/B3: 4.88017
  Sterimol/B4: 5.18755  Sterimol/L: 18.052 
 
 Surface and Volume Properties
  Accessible surface: 595.967  Positive charged surface: 344.54  Negative charged surface: 251.427  Volume: 321.75
  Hydrophobic surface: 492.525  Hydrophilic surface: 103.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.